ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate

C15H26O2S — CID 101033107

IUPACethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate
SMILESCCOC(=O)CC1SC(C)(C)[C@@H]2CC[C@@H](C)C[C@H]12
InChIInChI=1S/C15H26O2S/c1-5-17-14(16)9-13-11-8-10(2)6-7-12(11)15(3,4)18-13/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyZGVDKNXPXHMZEK-DAAZQVBGSA-N
MW270.44 g/mol
LogP3.89
Rot. Bonds3

About ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate

ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate (PubChem CID 101033107) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate
PubChem CID101033107
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Nameethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate
SMILESCCOC(=O)CC1SC(C)(C)[C@@H]2CC[C@@H](C)C[C@H]12
InChIInChI=1S/C15H26O2S/c1-5-17-14(16)9-13-11-8-10(2)6-7-12(11)15(3,4)18-13/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyZGVDKNXPXHMZEK-DAAZQVBGSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate (CID 101033107) is ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate is CCOC(=O)CC1SC(C)(C)[C@@H]2CC[C@@H](C)C[C@H]12.
What is the InChIKey of ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate?
The InChIKey is ZGVDKNXPXHMZEK-DAAZQVBGSA-N. The full InChI is InChI=1S/C15H26O2S/c1-5-17-14(16)9-13-11-8-10(2)6-7-12(11)15(3,4)18-13/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate?
ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate has a molecular weight of 270.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate is sourced from PubChem (CID 101033107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).